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yjcmwgk禁虫 (文坛精英)
密度泛函·小卒
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[交流]
引用了multiwfn的论文。现在multiwfn软件已经有19次引用率了呢 已有10人参与
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转载自multiwfn官网 http://multiwfn.codeplex.com/ ===================== The papers cited Multiwfn 1 Yang Yang, Hexacoordinate Bonding and Aromaticity in Silicon Phthalocyanine. J. Phys. Chem. A, 114, 13257 (2010) http://pubs.acs.org/doi/abs/10.1021/jp109278v 2 Lin Xu et al., Comparative insight into the halogen bonding of 4-chloropyridine and its metal [CuI, ZnII] coordinations with halide ions: a theoretical study on M-C-X···X’. Chem. Phys., 379, 66 (2011) http://dx.doi.org/10.1016/j.chemphys.2010.11.007 3 Li Xinying and Cao Xue, Interaction and Electron Density Properties of MKr42+ (M = Cu, Ag and Au): ab initio Calculation. Aust. J. Chem., 64, 339 (2011)http://www.publish.csiro.au/paper/CH10373 4 Lin Xu et al., Evaluation of nucleotide C–BrO–P contacts from ONIOM calculations: Theoretical insight into halogen bonding in nucleic acids. Chem. Phys. Lett., 509, 175 (2011) http://www.sciencedirect.com/sci ... i/S000926141100546X 5 Fang Wang, HongChen Du, JianYing Zhang, XueDong Gong, DFT studies on the structures and stabilities of N5+-containing salts, Struct. Chem., 22, 1067 (2011)http://www.springerlink.com/content/741275kr45322x65 6 Xinying Li, Ab initio study of MKr n2+ (M = Cu, Ag, and Au, n = 1-6) clusters, J. Mol. Model. (2011) http://www.springerlink.com/content/m7u68kh73n738156 7 X. Li and X. Cao, Nature of M-Ng interaction in the MNg 42+ (M = Cu, Ag and Au; Ng = He and Ne) molecules: ab initio calculations, Eur. Phys. J. D, 64, 221 (2011) http://www.springerlink.com/content/5451543mp6255220 8 Patrik Neuhaus, Michael Winkler, Wolfram Sander, EPR spectroscopic and computational characterization of the 2-dehydro-m-xylylene and 4-dehydro-m-xylylene triradicals, J. Phys. Organ. Chem., 24, 976 (2011) http://onlinelibrary.wiley.com/doi/10.1002/poc.1911/abstract 9 HuiYing Xu, Wei Wang, Interaction between Mg-porphyrin and Nitrogen, Oxygen Heterocyclic Compounds, Acta Phys. -Chim. Sin., 27, 2565 (2011) http://www.whxb.pku.edu.cn/CN/abstract/abstract27755.shtml 10 Ran Li, Qingzhong Li, Jianbo Cheng and Wenzuo Li, The structure, properties, and nature of unconventional π halogen bond in the complexes of Al 42- and halohydrocarbons, J. Mol. Model. (2011) http://www.springerlink.com/content/e484222j75567p83/ 11 Dongdong Qi, Jianzhuang Jiang, Toward Panchromatic Organic Functional Molecules: Density Functional Theory Study on the Electronic Absorption Spectra of Substituted Tetraanthracenylporphyrins, J. Phys. Chem. A, 115, 13811 (2011) http://pubs.acs.org/doi/abs/10.1021/jp208963a 12 Tian Lu, Feiwu Chen, Meaning and Functional Form of Electron Localization Function, Acta Phys. -Chim. Sin., 27, 2786 (2011) http://www.whxb.pku.edu.cn/EN/abstract/abstract27788.shtml 13 Tian Lu, Feiwu Chen, Comparison of Computational Methods for Atomic Charges, Acta Phys. -Chim. Sin., 28, 1 (2012) http://www.whxb.pku.edu.cn/EN/abstract/abstract27818.shtml 14 Ran Lia, Qingzhong Lia, Zhenbo Liua, et. al., Enhancing the function, non-additivity, and substitution position effect of the Li atom in the cation–π interaction and its mechanism: an ab initio study of Li+ ··· Li-substituted benzene complexes, Mol. Phys. (2011) http://www.tandfonline.com/doi/abs/10.1080/00268976.2011.633107 15 Tian Lu, Feiwu Chen, Calculation of Molecular Orbital Composition, Acta Chim. Sin., 69, 2393 (2011) http://sioc-journal.cn/Jwk_hxxb/CN/abstract/abstract340458.shtml 16 Yang Yang, Metal-Ligand Coordination in Subphthalocyanines and Phthalocyanines: DFT, AIM and ELF Analyses, Polyhedron (2011) http://www.sciencedirect.com/sci ... i/S0277538711007212 17 Yunsheng Xue, Lin An, Youguang Zheng, et. al., Structure and electronic spectral property of coumarin-chalcone hybrids: a comparative study using conventional and long-range corrected hybrid functionals, Comp. Theo. Chem. http://www.sciencedirect.com/sci ... i/S2210271X11006347 18 Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comp. Chem. (2012) http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract 19 Wenming Sun, Yuxiang Bu, Yixuan Wang, Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60, J. Comp. Chem. http://onlinelibrary.wiley.com/doi/10.1002/jcc.22881/abstract [ Last edited by yjcmwgk on 2012-1-1 at 22:57 ] |
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表述错误5楼2012-01-02 09:22:26
